MMsINC Database Search


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MMsINC code: MMs03319102

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

N(C(CC)c1ccccc1)(C)C

InChI:

InChI=1/C11H17N/c1-4-11(12(2)3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8368 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -1.78531	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.221397	Sterimol/B1: 2.35223	Sterimol/B2: 3.38283	Sterimol/B3: 3.51024
Sterimol/B4: 7.13826	Sterimol/L: 10.9613

Surface and Volume Properties
Accessible surface: 383.578	Positive charged surface: 289.356	Negative charged surface: 94.2219	Volume: 192.625
Hydrophobic surface: 361.028	Hydrophilic surface: 22.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03319103
PUBCHEM-ZINC05599111